4-fluoro-3-[(methylamino)methyl]benzonitrile

• ChemBase ID: 257111
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: N#Cc1cc(c(cc1)F)CNC
• Canonical SMILES: CNCc1cc(C#N)ccc1F
• InChI: InChI=1S/C9H9FN2/c1-12-6-8-4-7(5-11)2-3-9(8)10/h2-4,12H,6H2,1H3
• InChIKey: PEZWRRYMGLPFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(methylamino)methyl]benzonitrile
• IUPAC Traditional name: 4-fluoro-3-[(methylamino)methyl]benzonitrile
• Synonyms: 4-fluoro-3-[(methylamino)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09808572
• PubChem SID: 164313021
• PubChem CID: 20116209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.378453
• LogD (pH = 7.4): 0.23344664
• Log P: 1.5303928
• Molar Refractivity: 45.244 cm^3
• Polarizability: 17.01797 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%